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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7420421     -139.0676483     0.3256062     0.0000000 139.0676483
cm-1   5708.2     5232.8     475.4      
eV -3775.363 0.708 -3774.655 -3784.223 0.649 -3783.574 8.860 0.059 8.919 0.000 3784.223
A scaling factor of 0.9608 was used for the vibrational zero-point energy (VZPE).